
<!DOCTYPE html>

<html xmlns="http://www.w3.org/1999/xhtml">
  <head>
    <meta charset="utf-8" />
    <title>Introduction &#8212; iprPy 0.10.2 documentation</title>
    <link rel="stylesheet" href="../../_static/basic.css" type="text/css" />
    <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
    <script type="text/javascript" id="documentation_options" data-url_root="../../" src="../../_static/documentation_options.js"></script>
    <script type="text/javascript" src="../../_static/jquery.js"></script>
    <script type="text/javascript" src="../../_static/underscore.js"></script>
    <script type="text/javascript" src="../../_static/doctools.js"></script>
    <script type="text/javascript" src="../../_static/language_data.js"></script>
    <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
    <script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
    <script type="text/x-mathjax-config">MathJax.Hub.Config({"tex2jax": {"inlineMath": [["$", "$"], ["\\(", "\\)"]], "processEscapes": true, "ignoreClass": "document", "processClass": "math|output_area"}})</script>
    <link rel="index" title="Index" href="../../genindex.html" />
    <link rel="search" title="Search" href="../../search.html" />
    <link rel="next" title="Method and Theory" href="theory.html" />
    <link rel="prev" title="crystal_space_group" href="index.html" /> 
  </head><body>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="../../genindex.html" title="General Index"
             accesskey="I">index</a></li>
        <li class="right" >
          <a href="../../py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="theory.html" title="Method and Theory"
             accesskey="N">next</a> |</li>
        <li class="right" >
          <a href="index.html" title="crystal_space_group"
             accesskey="P">previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../../index.html">iprPy 0.10.2 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../../calculation_styles.html" >Calculation Styles</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="index.html" accesskey="U">crystal_space_group</a> &#187;</li> 
      </ul>
    </div>  

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body" role="main">
            
  <div class="section" id="introduction">
<h1>Introduction<a class="headerlink" href="#introduction" title="Permalink to this headline">¶</a></h1>
<p>The crystal_space_group calculation style characterizes a bulk atomic
system (configuration) by determining its space group by evaluating
symmetry elements of the box dimensions and atomic position. This is
useful for analyzing relaxed systems to determine if they have
transformed to a different crystal structure. An ideal unit cell based
on the identified space group and the system’s box dimensions is also
generated.</p>
<div class="section" id="version-notes">
<h2>Version notes<a class="headerlink" href="#version-notes" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p>2018-07-09: Notebook added.</p></li>
<li><p>2019-07-30: Function slightly updated</p></li>
<li><p>2020-09-22: Setup and parameter definition streamlined. Method and
theory expanded.</p></li>
</ul>
</div>
<div class="section" id="additional-dependencies">
<h2>Additional dependencies<a class="headerlink" href="#additional-dependencies" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><a class="reference external" href="https://atztogo.github.io/spglib/python-spglib.html">spglib</a></p></li>
</ul>
</div>
<div class="section" id="disclaimers">
<h2>Disclaimers<a class="headerlink" href="#disclaimers" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><a class="reference external" href="http://www.nist.gov/public_affairs/disclaimer.cfm">NIST
disclaimers</a></p></li>
<li><p>The results are sensitive to the symmetryprecision parameter as it
defines the tolerance for identifying which atomic positions and box
dimensions are symmetrically equivalent. A small symmetryprecision
value may be able to differentiate between ideal and distorted
crystals, but it will cause the calculation to fail if smaller than
the variability in the associated system properties.</p></li>
</ul>
</div>
</div>


          </div>
        </div>
      </div>
      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
        <div class="sphinxsidebarwrapper">
  <h3><a href="../../index.html">Table of Contents</a></h3>
  <ul>
<li><a class="reference internal" href="#">Introduction</a><ul>
<li><a class="reference internal" href="#version-notes">Version notes</a></li>
<li><a class="reference internal" href="#additional-dependencies">Additional dependencies</a></li>
<li><a class="reference internal" href="#disclaimers">Disclaimers</a></li>
</ul>
</li>
</ul>

  <h4>Previous topic</h4>
  <p class="topless"><a href="index.html"
                        title="previous chapter">crystal_space_group</a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="theory.html"
                        title="next chapter">Method and Theory</a></p>
        </div>
      </div>
      <div class="clearer"></div>
    </div>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="../../genindex.html" title="General Index"
             >index</a></li>
        <li class="right" >
          <a href="../../py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="theory.html" title="Method and Theory"
             >next</a> |</li>
        <li class="right" >
          <a href="index.html" title="crystal_space_group"
             >previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../../index.html">iprPy 0.10.2 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../../calculation_styles.html" >Calculation Styles</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="index.html" >crystal_space_group</a> &#187;</li> 
      </ul>
    </div>
    <div class="footer" role="contentinfo">
      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 2.1.2.
    </div>
  </body>
</html>